(2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate

C22H36O2 — CID 173280179

IUPAC(2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate
SMILESC=C(C)C(=C)CCC(=C)C(C)(CC=CCCCCCC)OC(C)=O
InChIInChI=1S/C22H36O2/c1-8-9-10-11-12-13-14-17-22(7,24-21(6)23)20(5)16-15-19(4)18(2)3/h13-14H,2,4-5,8-12,15-17H2,1,3,6-7H3
InChIKeyHJFMIGGJWULBEH-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.69
Rot. Bonds13

About (2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate

(2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate (PubChem CID 173280179) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate.

Molecular Properties

Compound Name(2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate
PubChem CID173280179
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate
SMILESC=C(C)C(=C)CCC(=C)C(C)(CC=CCCCCCC)OC(C)=O
InChIInChI=1S/C22H36O2/c1-8-9-10-11-12-13-14-17-22(7,24-21(6)23)20(5)16-15-19(4)18(2)3/h13-14H,2,4-5,8-12,15-17H2,1,3,6-7H3
InChIKeyHJFMIGGJWULBEH-UHFFFAOYSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,4,4-trimethyltrideca-1,6-diene
CID 173214463
tert-butyl (Z)-triacont-21-enoate
CID 132563275
(E)-hexadec-9-enoyl chloride
CID 6272807
hexadec-9-enoyl chloride
CID 5109845
(Z)-octadec-6-enoyl chloride
CID 87496565
(Z)-heptadec-10-enoyl chloride
CID 14430044
acetic acid;(E)-tetradec-7-ene
CID 174697247
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
(Z)-octadec-9-enoyl chloride;dihydrochloride
CID 141041572
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid
CID 174629760
dec-4-ene;2-methylprop-2-enoic acid
CID 175689072

Frequently Asked Questions

What is the IUPAC name of (2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate?
The IUPAC name of (2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate (CID 173280179) is (2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate.
What is the SMILES notation for (2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate?
The canonical SMILES for (2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate is C=C(C)C(=C)CCC(=C)C(C)(CC=CCCCCCC)OC(C)=O.
What is the InChIKey of (2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate?
The InChIKey is HJFMIGGJWULBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-8-9-10-11-12-13-14-17-22(7,24-21(6)23)20(5)16-15-19(4)18(2)3/h13-14H,2,4-5,8-12,15-17H2,1,3,6-7H3.
What are the key properties of (2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate?
(2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate has a molecular weight of 332.53 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-dimethyl-3,6-dimethylidenehexadeca-1,9-dien-7-yl) acetate is sourced from PubChem (CID 173280179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).